Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations

Ab initio molecular dynamics simulations were conducted to study the thermal decomposition mechanisms of solid FOX-7. We found that the initial decomposition of FOX-7 has three main reaction routes. The C–NO2 bond fission as reported previously is indeed the most common route. However, the inter- and intramolecular hydrogen transfers are also found to be valid, which is contradictory to previous energy minimization calculation results. The simulations agree well with known experimental data in terms of activation energy and reaction side products. A complete reaction network that describes how the main products, H2O, CO2 and N2 form in FOX-7 decomposition, is constructed from the simulation trajectories.